(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol

C20H26N2O6 — CID 130429628

About (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol

(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol (PubChem CID 130429628) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
• PubChem CID: 130429628
• Molecular Formula: C20H26N2O6
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.18
• IUPAC Name: (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
• SMILES: CNc1cc(-c2ccc([C@@H](O)[C@H]3OC(CO)[C@@H](O)C(O)C3O)c(C)c2)ccn1
• InChI: InChI=1S/C20H26N2O6/c1-10-7-11(12-5-6-22-15(8-12)21-2)3-4-13(10)16(24)20-19(27)18(26)17(25)14(9-23)28-20/h3-8,14,16-20,23-27H,9H2,1-2H3,(H,21,22)/t14?,16-,17-,18?,19?,20-/m1/s1
• InChIKey: VGBROTHFDPYTKQ-QJSLKDFYSA-N
• XLogP: -0.03
• TPSA: 135.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol?

The IUPAC name of (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol (CID 130429628) is (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol.

What is the SMILES notation for (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol?

The canonical SMILES for (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol is CNc1cc(-c2ccc([C@@H](O)[C@H]3OC(CO)[C@@H](O)C(O)C3O)c(C)c2)ccn1.

What is the InChIKey of (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol?

The InChIKey is VGBROTHFDPYTKQ-QJSLKDFYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-10-7-11(12-5-6-22-15(8-12)21-2)3-4-13(10)16(24)20-19(27)18(26)17(25)14(9-23)28-20/h3-8,14,16-20,23-27H,9H2,1-2H3,(H,21,22)/t14?,16-,17-,18?,19?,20-/m1/s1.

What are the key properties of (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol?

(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol has a molecular weight of 390.44 g/mol, XLogP of -0.03, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 130429628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).